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PUBCHEM-ZINC00387692

 MMsINC code: MMs02670860
Type: Neutral
Formula: C9H15N5S
SMILES:   S=C(NC)NN(C)c1nc(cc(n1)C)C
InChI:   InChI=1/C9H15N5S/c1-6-5-7(2)12-8(11-6)14(4)13-9(15)10-3/h5H,1-4H3,(H2,10,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.32 g/mol  logS: -2.36751  SlogP: 0.53854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146134  Sterimol/B1: 1.98598  Sterimol/B2: 3.44831  Sterimol/B3: 3.99051
  Sterimol/B4: 7.12948  Sterimol/L: 12.1278 
 
 Surface and Volume Properties
  Accessible surface: 466.261  Positive charged surface: 332.808  Negative charged surface: 133.454  Volume: 220
  Hydrophobic surface: 355.444  Hydrophilic surface: 110.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.